(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

C35H52O6 — CID 162929979

IUPAC(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCC(C)CCC[C@]12[C@@H]([C@H]3C[C@](C)(C#CCCC(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)[C@](C)(C1CCCCC1)CC[C@@H]2O
InChIInChI=1S/C35H52O6/c1-24(2)11-10-18-34-28(36)16-19-33(4,26-12-6-5-7-13-26)31(34)27-22-32(3,17-9-8-14-29(37)41-27)35(34,39)20-15-25-21-30(38)40-23-25/h21,24,26-28,31,36,39H,5-8,10-16,18-20,22-23H2,1-4H3/t27-,28+,31+,32+,33+,34+,35-/m1/s1
InChIKeyVEYAZQGOZVOHOW-KOKRQAFDSA-N
MW568.80 g/mol
LogP6.27
Rot. Bonds8

About (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 162929979) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
PubChem CID162929979
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Name(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCC(C)CCC[C@]12[C@@H]([C@H]3C[C@](C)(C#CCCC(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)[C@](C)(C1CCCCC1)CC[C@@H]2O
InChIInChI=1S/C35H52O6/c1-24(2)11-10-18-34-28(36)16-19-33(4,26-12-6-5-7-13-26)31(34)27-22-32(3,17-9-8-14-29(37)41-27)35(34,39)20-15-25-21-30(38)40-23-25/h21,24,26-28,31,36,39H,5-8,10-16,18-20,22-23H2,1-4H3/t27-,28+,31+,32+,33+,34+,35-/m1/s1
InChIKeyVEYAZQGOZVOHOW-KOKRQAFDSA-N
XLogP6.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one with MolForge

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Related Compounds

6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162949750
(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163095003
(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162918034
(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162870018
(1S,3R,6R,7S,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163084137
(1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163084136
3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162823509
15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
CID 162836570
12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
CID 162867751
11-benzyl-21-cyclohexyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[30-oxa-8,9-dithiapentacyclo[21.5.2.117,25.01,6.017,22]hentriacont-26-yne-5,1'-cyclopentane]-29-one
CID 162827732
(1R,2S,3S,3'S,6R,7S,8R,9R,13S)-3'-benzyl-6,8-dihydroxy-7-[(1R,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3S)-3-pentylcyclopentyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 163097445
3,11-dibenzyl-21-cyclopentyl-16,18,31-trihydroxy-13,21,25-trimethyl-31-[2-(5-oxo-2H-furan-3-yl)ethyl]-30-oxa-8,9-dithiahexacyclo[21.5.2.27,13.117,25.01,6.017,22]tritriacont-26-yn-29-one
CID 163076357

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The IUPAC name of (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 162929979) is (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.
What is the SMILES notation for (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The canonical SMILES for (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is CC(C)CCC[C@]12[C@@H]([C@H]3C[C@](C)(C#CCCC(=O)O3)[C@]1(O)CCC1=CC(=O)OC1)[C@](C)(C1CCCCC1)CC[C@@H]2O.
What is the InChIKey of (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The InChIKey is VEYAZQGOZVOHOW-KOKRQAFDSA-N. The full InChI is InChI=1S/C35H52O6/c1-24(2)11-10-18-34-28(36)16-19-33(4,26-12-6-5-7-13-26)31(34)27-22-32(3,17-9-8-14-29(37)41-27)35(34,39)20-15-25-21-30(38)40-23-25/h21,24,26-28,31,36,39H,5-8,10-16,18-20,22-23H2,1-4H3/t27-,28+,31+,32+,33+,34+,35-/m1/s1.
What are the key properties of (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
(1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one has a molecular weight of 568.80 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,8R,9R)-3-cyclohexyl-6,8-dihydroxy-3,9-dimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 162929979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).