[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

C19H28O2 — CID 95561924

IUPAC[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCOc1cc2c(cc1C)CC[C@H]1[C@@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C19H28O2/c1-13-10-14-6-7-17-18(2,12-20)8-5-9-19(17,3)15(14)11-16(13)21-4/h10-11,17,20H,5-9,12H2,1-4H3/t17-,18+,19-/m0/s1
InChIKeyBRYNUXHFBWXOMT-OTWHNJEPSA-N
MW288.43 g/mol
LogP4.01
Rot. Bonds2

About [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (PubChem CID 95561924) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
PubChem CID95561924
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCOc1cc2c(cc1C)CC[C@H]1[C@@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C19H28O2/c1-13-10-14-6-7-17-18(2,12-20)8-5-9-19(17,3)15(14)11-16(13)21-4/h10-11,17,20H,5-9,12H2,1-4H3/t17-,18+,19-/m0/s1
InChIKeyBRYNUXHFBWXOMT-OTWHNJEPSA-N
XLogP4.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (CID 95561924) is [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is COc1cc2c(cc1C)CC[C@H]1[C@@](C)(CO)CCC[C@@]21C.
What is the InChIKey of [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The InChIKey is BRYNUXHFBWXOMT-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H28O2/c1-13-10-14-6-7-17-18(2,12-20)8-5-9-19(17,3)15(14)11-16(13)21-4/h10-11,17,20H,5-9,12H2,1-4H3/t17-,18+,19-/m0/s1.
What are the key properties of [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol has a molecular weight of 288.43 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 95561924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).