(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C20H28O3 — CID 15762008

IUPAC(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1
InChIKeyTZJRHFCKOBGRSH-NSISKUIASA-N
MW316.44 g/mol
LogP3.70
Rot. Bonds2

About (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 15762008) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID15762008
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1
InChIKeyTZJRHFCKOBGRSH-NSISKUIASA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 15762008) is (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CC(C)c1ccc2c(c1O)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C.
What is the InChIKey of (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is TZJRHFCKOBGRSH-NSISKUIASA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1.
What are the key properties of (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 15762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).