(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol

C20H34O3 — CID 10881818

IUPAC(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H]3C[C@]3(CO)[C@H](O)C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H34O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h11-17,21-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyJAYDSYVXWHKZDH-MUOQQGGZSA-N
MW322.49 g/mol
LogP2.83
Rot. Bonds2

About (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol

(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol (PubChem CID 10881818) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol.

Molecular Properties

Compound Name(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol
PubChem CID10881818
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H]3C[C@]3(CO)[C@H](O)C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H34O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h11-17,21-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyJAYDSYVXWHKZDH-MUOQQGGZSA-N
XLogP2.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol?
The IUPAC name of (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol (CID 10881818) is (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol.
What is the SMILES notation for (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol?
The canonical SMILES for (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol is CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H]3C[C@]3(CO)[C@H](O)C[C@]1(C)C[C@@H]2O.
What is the InChIKey of (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol?
The InChIKey is JAYDSYVXWHKZDH-MUOQQGGZSA-N. The full InChI is InChI=1S/C20H34O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h11-17,21-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol?
(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol has a molecular weight of 322.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol is sourced from PubChem (CID 10881818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).