(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one

C20H30O4 — CID 5458682

IUPAC(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
SMILESC[C@]12CCC3C[C@]1(C[C@@]3(C)O)[C@H](O)C[C@@H]1[C@@]3(C)CCC[C@]12OC3=O
InChIInChI=1S/C20H30O4/c1-16-6-4-7-20(24-15(16)22)13(16)9-14(21)19-10-12(17(2,23)11-19)5-8-18(19,20)3/h12-14,21,23H,4-11H2,1-3H3/t12?,13-,14-,16-,17-,18+,19+,20+/m1/s1
InChIKeyLKNWRNYPVAXRTM-XBDFWGALSA-N
MW334.46 g/mol
LogP2.80
Rot. Bonds

About (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one

(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one (PubChem CID 5458682) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one.

Molecular Properties

Compound Name(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
PubChem CID5458682
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
SMILESC[C@]12CCC3C[C@]1(C[C@@]3(C)O)[C@H](O)C[C@@H]1[C@@]3(C)CCC[C@]12OC3=O
InChIInChI=1S/C20H30O4/c1-16-6-4-7-20(24-15(16)22)13(16)9-14(21)19-10-12(17(2,23)11-19)5-8-18(19,20)3/h12-14,21,23H,4-11H2,1-3H3/t12?,13-,14-,16-,17-,18+,19+,20+/m1/s1
InChIKeyLKNWRNYPVAXRTM-XBDFWGALSA-N
XLogP2.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one?
The IUPAC name of (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one (CID 5458682) is (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one.
What is the SMILES notation for (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one?
The canonical SMILES for (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one is C[C@]12CCC3C[C@]1(C[C@@]3(C)O)[C@H](O)C[C@@H]1[C@@]3(C)CCC[C@]12OC3=O.
What is the InChIKey of (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one?
The InChIKey is LKNWRNYPVAXRTM-XBDFWGALSA-N. The full InChI is InChI=1S/C20H30O4/c1-16-6-4-7-20(24-15(16)22)13(16)9-14(21)19-10-12(17(2,23)11-19)5-8-18(19,20)3/h12-14,21,23H,4-11H2,1-3H3/t12?,13-,14-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one?
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one has a molecular weight of 334.46 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one is sourced from PubChem (CID 5458682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).