(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

C20H30O2 — CID 163188379

IUPAC(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20-/m0/s1
InChIKeyNFEAIVZJRVEKFD-SXLOBPIMSA-N
MW302.46 g/mol
LogP4.52
Rot. Bonds2

About (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (PubChem CID 163188379) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
PubChem CID163188379
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20-/m0/s1
InChIKeyNFEAIVZJRVEKFD-SXLOBPIMSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol with MolForge

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Related Compounds

(4bR,8S)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 16757961
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
1-[1-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethanone
CID 75059730
2-[(1S,4aS,10aS)-8-fluoro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]acetic acid
CID 145123733
[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 138514755
(5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
CID 19029827
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
CID 71458440
(1S,4aS,9S,10aR)-7,9-dihydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 25156901
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693

Frequently Asked Questions

What is the IUPAC name of (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The IUPAC name of (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (CID 163188379) is (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
What is the SMILES notation for (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The canonical SMILES for (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(CO)CCC[C@@]21C.
What is the InChIKey of (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The InChIKey is NFEAIVZJRVEKFD-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20-/m0/s1.
What are the key properties of (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol has a molecular weight of 302.46 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is sourced from PubChem (CID 163188379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).