(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol

C20H28O2 — CID 163184050

IUPAC(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol
SMILESCC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C=CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h5-6,8,10,13,17,21-22H,7,9,11-12H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyTTYOQFCRRRQAFK-DFQSSKMNSA-N
MW300.44 g/mol
LogP4.29
Rot. Bonds2

About (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol

(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol (PubChem CID 163184050) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol.

Molecular Properties

Compound Name(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol
PubChem CID163184050
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol
SMILESCC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C=CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h5-6,8,10,13,17,21-22H,7,9,11-12H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyTTYOQFCRRRQAFK-DFQSSKMNSA-N
XLogP4.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol?
The IUPAC name of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol (CID 163184050) is (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol.
What is the SMILES notation for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol?
The canonical SMILES for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol is CC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C=CC[C@]21C.
What is the InChIKey of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol?
The InChIKey is TTYOQFCRRRQAFK-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h5-6,8,10,13,17,21-22H,7,9,11-12H2,1-4H3/t17-,19+,20+/m0/s1.
What are the key properties of (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol?
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol has a molecular weight of 300.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol is sourced from PubChem (CID 163184050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).