(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

C21H32O3 — CID 10860551

IUPAC(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C
InChIInChI=1S/C21H32O3/c1-13(2)14-6-8-16-15(19(14)24-5)7-9-17-20(16,3)11-10-18(23)21(17,4)12-22/h6,8,13,17-18,22-23H,7,9-12H2,1-5H3/t17-,18+,20-,21-/m1/s1
InChIKeyWWWGODYSDJATPL-KOUHRCEDSA-N
MW332.48 g/mol
LogP3.79
Rot. Bonds3

About (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 10860551) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID10860551
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C
InChIInChI=1S/C21H32O3/c1-13(2)14-6-8-16-15(19(14)24-5)7-9-17-20(16,3)11-10-18(23)21(17,4)12-22/h6,8,13,17-18,22-23H,7,9-12H2,1-5H3/t17-,18+,20-,21-/m1/s1
InChIKeyWWWGODYSDJATPL-KOUHRCEDSA-N
XLogP3.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 10860551) is (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is COc1c(C(C)C)ccc2c1CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C.
What is the InChIKey of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is WWWGODYSDJATPL-KOUHRCEDSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)14-6-8-16-15(19(14)24-5)7-9-17-20(16,3)11-10-18(23)21(17,4)12-22/h6,8,13,17-18,22-23H,7,9-12H2,1-5H3/t17-,18+,20-,21-/m1/s1.
What are the key properties of (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 332.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,10aR)-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 10860551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).