(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one

C20H30O6 — CID 146683346

IUPAC(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
SMILESCC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@@H]4CO)[C@]3(C)CC[C@@]2(C)[C@H](O)C1=O
InChIInChI=1S/C20H30O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,16-17,21,23-25H,5-8H2,1-4H3/t10-,11-,12-,16-,17-,18-,19-,20-/m1/s1
InChIKeyXNBVLXNHMXJWCZ-SUCJBTNDSA-N
MW366.45 g/mol
LogP0.77
Rot. Bonds2

About (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one

(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one (PubChem CID 146683346) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
PubChem CID146683346
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
SMILESCC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@@H]4CO)[C@]3(C)CC[C@@]2(C)[C@H](O)C1=O
InChIInChI=1S/C20H30O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,16-17,21,23-25H,5-8H2,1-4H3/t10-,11-,12-,16-,17-,18-,19-,20-/m1/s1
InChIKeyXNBVLXNHMXJWCZ-SUCJBTNDSA-N
XLogP0.77
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The IUPAC name of (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one (CID 146683346) is (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one.
What is the SMILES notation for (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The canonical SMILES for (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one is CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@@H]4CO)[C@]3(C)CC[C@@]2(C)[C@H](O)C1=O.
What is the InChIKey of (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The InChIKey is XNBVLXNHMXJWCZ-SUCJBTNDSA-N. The full InChI is InChI=1S/C20H30O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,16-17,21,23-25H,5-8H2,1-4H3/t10-,11-,12-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
(1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one has a molecular weight of 366.45 g/mol, XLogP of 0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,10R,12R,13S,14R)-1,6,14-trihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one is sourced from PubChem (CID 146683346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).