(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol

C20H32O3 — CID 90658912

IUPAC(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-12(2)14-5-7-19(4)10-17-15(6-8-20(17,23)11-21)13(3)18(22)9-16(14)19/h10,12-13,15,18,21-23H,5-9,11H2,1-4H3/b17-10+/t13-,15+,18?,19-,20?/m1/s1
InChIKeyQKFLTDNSUPOLAW-OFCQYXFWSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds2

About (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol

(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol (PubChem CID 90658912) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol.

Molecular Properties

Compound Name(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
PubChem CID90658912
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
SMILESCC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-12(2)14-5-7-19(4)10-17-15(6-8-20(17,23)11-21)13(3)18(22)9-16(14)19/h10,12-13,15,18,21-23H,5-9,11H2,1-4H3/b17-10+/t13-,15+,18?,19-,20?/m1/s1
InChIKeyQKFLTDNSUPOLAW-OFCQYXFWSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The IUPAC name of (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol (CID 90658912) is (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol.
What is the SMILES notation for (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The canonical SMILES for (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol is CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)/C3=C/[C@@]2(C)CC1.
What is the InChIKey of (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The InChIKey is QKFLTDNSUPOLAW-OFCQYXFWSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)14-5-7-19(4)10-17-15(6-8-20(17,23)11-21)13(3)18(22)9-16(14)19/h10,12-13,15,18,21-23H,5-9,11H2,1-4H3/b17-10+/t13-,15+,18?,19-,20?/m1/s1.
What are the key properties of (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
(1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol has a molecular weight of 320.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,7S,8R)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol is sourced from PubChem (CID 90658912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).