(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione

C20H28O5 — CID 16655229

IUPAC(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h10-12,14,16,23-24H,4-9H2,1-3H3/t10-,11-,12+,14-,16+,18-,19+,20+/m1/s1
InChIKeyJCEZAGVDWVAALC-MWMHZQLVSA-N
MW348.44 g/mol
LogP1.69
Rot. Bonds

About (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione

(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione (PubChem CID 16655229) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione
PubChem CID16655229
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h10-12,14,16,23-24H,4-9H2,1-3H3/t10-,11-,12+,14-,16+,18-,19+,20+/m1/s1
InChIKeyJCEZAGVDWVAALC-MWMHZQLVSA-N
XLogP1.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione?
The IUPAC name of (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione (CID 16655229) is (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione.
What is the SMILES notation for (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione?
The canonical SMILES for (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione is C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione?
The InChIKey is JCEZAGVDWVAALC-MWMHZQLVSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h10-12,14,16,23-24H,4-9H2,1-3H3/t10-,11-,12+,14-,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione?
(1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione has a molecular weight of 348.44 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,8S,9R,10S,11R)-9,10-dihydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,15-dione is sourced from PubChem (CID 16655229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).