(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol

C20H30O4 — CID 162956023

IUPAC(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
SMILESC[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H30O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,12,15,21-24H,4-8,10-11H2,1-3H3/t12-,15+,20-/m1/s1
InChIKeyJTTFLJVTIPLSHC-UFAGZECESA-N
MW334.46 g/mol
LogP3.20
Rot. Bonds3

About (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol

(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol (PubChem CID 162956023) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol.

Molecular Properties

Compound Name(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
PubChem CID162956023
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
SMILESC[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H30O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,12,15,21-24H,4-8,10-11H2,1-3H3/t12-,15+,20-/m1/s1
InChIKeyJTTFLJVTIPLSHC-UFAGZECESA-N
XLogP3.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The IUPAC name of (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol (CID 162956023) is (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol.
What is the SMILES notation for (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The canonical SMILES for (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol is C[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
The InChIKey is JTTFLJVTIPLSHC-UFAGZECESA-N. The full InChI is InChI=1S/C20H30O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,12,15,21-24H,4-8,10-11H2,1-3H3/t12-,15+,20-/m1/s1.
What are the key properties of (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol?
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol has a molecular weight of 334.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol is sourced from PubChem (CID 162956023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).