(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol

C20H30O2 — CID 11392487

IUPAC(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CC[C@H](O)[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(3,12-21)10-9-18(22)20(16,17)4/h5,7,11,13,17-18,21-22H,6,8-10,12H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKeyZQOSPWBIGSWAEY-LWYYNNOASA-N
MW302.46 g/mol
LogP3.78
Rot. Bonds2

About (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol

(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol (PubChem CID 11392487) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol.

Molecular Properties

Compound Name(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol
PubChem CID11392487
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CC[C@H](O)[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(3,12-21)10-9-18(22)20(16,17)4/h5,7,11,13,17-18,21-22H,6,8-10,12H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKeyZQOSPWBIGSWAEY-LWYYNNOASA-N
XLogP3.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol?
The IUPAC name of (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol (CID 11392487) is (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol.
What is the SMILES notation for (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol?
The canonical SMILES for (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CC[C@H](O)[C@]21C.
What is the InChIKey of (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol?
The InChIKey is ZQOSPWBIGSWAEY-LWYYNNOASA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(3,12-21)10-9-18(22)20(16,17)4/h5,7,11,13,17-18,21-22H,6,8-10,12H2,1-4H3/t17-,18-,19-,20+/m0/s1.
What are the key properties of (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol?
(1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol has a molecular weight of 302.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,10aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4-ol is sourced from PubChem (CID 11392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).