(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol

C20H36O2 — CID 164613753

IUPAC(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
SMILESCC(C)[C@@]1(O)CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H36O2/c1-13(2)20(22)12-9-15-14(17(20)21)7-8-16-18(3,4)10-6-11-19(15,16)5/h13-17,21-22H,6-12H2,1-5H3/t14?,15-,16-,17+,19+,20-/m0/s1
InChIKeyJUVZOSSLRSWOQW-JTOYJEBSSA-N
MW308.51 g/mol
LogP4.39
Rot. Bonds1

About (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol

(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol (PubChem CID 164613753) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
PubChem CID164613753
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
SMILESCC(C)[C@@]1(O)CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O
InChIInChI=1S/C20H36O2/c1-13(2)20(22)12-9-15-14(17(20)21)7-8-16-18(3,4)10-6-11-19(15,16)5/h13-17,21-22H,6-12H2,1-5H3/t14?,15-,16-,17+,19+,20-/m0/s1
InChIKeyJUVZOSSLRSWOQW-JTOYJEBSSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol?
The IUPAC name of (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol (CID 164613753) is (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol.
What is the SMILES notation for (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol?
The canonical SMILES for (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol is CC(C)[C@@]1(O)CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O.
What is the InChIKey of (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol?
The InChIKey is JUVZOSSLRSWOQW-JTOYJEBSSA-N. The full InChI is InChI=1S/C20H36O2/c1-13(2)20(22)12-9-15-14(17(20)21)7-8-16-18(3,4)10-6-11-19(15,16)5/h13-17,21-22H,6-12H2,1-5H3/t14?,15-,16-,17+,19+,20-/m0/s1.
What are the key properties of (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol?
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol has a molecular weight of 308.51 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol is sourced from PubChem (CID 164613753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).