(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione

C18H20O5 — CID 139198825

IUPAC(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione
SMILESCC1=C[C@]2(O)[C@H]3CC(=O)[C@@]24C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]4[C@@]3(C)C1=O
InChIInChI=1S/C18H20O5/c1-7-5-18(22)10-4-11(19)17(18)6-9-12(8(2)15(21)23-9)13(17)16(10,3)14(7)20/h5,8-10,12-13,22H,4,6H2,1-3H3/t8-,9+,10+,12+,13+,16+,17-,18+/m1/s1
InChIKeyHBZGTKGGJQZGDY-IQRMFVSZSA-N
MW316.35 g/mol
LogP1.04
Rot. Bonds

About (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione

(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione (PubChem CID 139198825) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione.

Molecular Properties

Compound Name(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione
PubChem CID139198825
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione
SMILESCC1=C[C@]2(O)[C@H]3CC(=O)[C@@]24C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]4[C@@]3(C)C1=O
InChIInChI=1S/C18H20O5/c1-7-5-18(22)10-4-11(19)17(18)6-9-12(8(2)15(21)23-9)13(17)16(10,3)14(7)20/h5,8-10,12-13,22H,4,6H2,1-3H3/t8-,9+,10+,12+,13+,16+,17-,18+/m1/s1
InChIKeyHBZGTKGGJQZGDY-IQRMFVSZSA-N
XLogP1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione with MolForge

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Related Compounds

methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 21593632
methyl (1R,2R,5S,8R,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-7,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 53239164
(1R,2R,5S,7R,8R,11S,12R,13S)-5-hydroxy-13-methyl-19-methylidene-9,17-dioxahexacyclo[11.3.2.15,8.01,12.02,7.07,11]nonadec-15-ene-10,14,18-trione
CID 162664652
methyl (1R,2R,5S,8R,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-7,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 45487533
(1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,9,15-trione
CID 101222669
(1S,2S,4S,10R,11S,13R,16R)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,9,15-trione
CID 162924734
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 25152303
5-Ethenyl-11-hydroxy-7,10-dimethyl-15-oxo-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid
CID 58828227
11-Hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid
CID 89070154
methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 118406625
(1S,2S,3R,4S,5S,8R,9R,12S)-5,8,12-trihydroxy-4-methyl-13-methylidene-16-oxopentacyclo[10.2.1.14,7.01,9.03,8]hexadec-6-ene-2-carboxylic acid
CID 138655567
methyl (1R,2R,5S,8S,9S,10R)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 140689535

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione?
The IUPAC name of (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione (CID 139198825) is (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione.
What is the SMILES notation for (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione?
The canonical SMILES for (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione is CC1=C[C@]2(O)[C@H]3CC(=O)[C@@]24C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]4[C@@]3(C)C1=O.
What is the InChIKey of (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione?
The InChIKey is HBZGTKGGJQZGDY-IQRMFVSZSA-N. The full InChI is InChI=1S/C18H20O5/c1-7-5-18(22)10-4-11(19)17(18)6-9-12(8(2)15(21)23-9)13(17)16(10,3)14(7)20/h5,8-10,12-13,22H,4,6H2,1-3H3/t8-,9+,10+,12+,13+,16+,17-,18+/m1/s1.
What are the key properties of (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione?
(1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione has a molecular weight of 316.35 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,10S,11S,12R,15S)-5-hydroxy-7,9,12-trimethyl-14-oxapentacyclo[8.6.0.01,5.04,9.011,15]hexadec-6-ene-2,8,13-trione is sourced from PubChem (CID 139198825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).