(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol

C20H34O3 — CID 44576199

IUPAC(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol
SMILESCC1(C)C[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O
InChIInChI=1S/C20H34O3/c1-17(2)10-13(21)11-18(3)16(17)8-15(22)14-7-12-9-20(14,18)6-5-19(12,4)23/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19-,20+/m0/s1
InChIKeyXQVVNUQPNCRRAK-WAYOHNBESA-N
MW322.49 g/mol
LogP3.11
Rot. Bonds

About (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol

(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol (PubChem CID 44576199) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol.

Molecular Properties

Compound Name(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol
PubChem CID44576199
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol
SMILESCC1(C)C[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O
InChIInChI=1S/C20H34O3/c1-17(2)10-13(21)11-18(3)16(17)8-15(22)14-7-12-9-20(14,18)6-5-19(12,4)23/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19-,20+/m0/s1
InChIKeyXQVVNUQPNCRRAK-WAYOHNBESA-N
XLogP3.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol?
The IUPAC name of (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol (CID 44576199) is (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol.
What is the SMILES notation for (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol?
The canonical SMILES for (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol is CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O.
What is the InChIKey of (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol?
The InChIKey is XQVVNUQPNCRRAK-WAYOHNBESA-N. The full InChI is InChI=1S/C20H34O3/c1-17(2)10-13(21)11-18(3)16(17)8-15(22)14-7-12-9-20(14,18)6-5-19(12,4)23/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol?
(1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol has a molecular weight of 322.49 g/mol, XLogP of 3.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,9R,10S,12S,13S)-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,9,13-triol is sourced from PubChem (CID 44576199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).