(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol

C20H30O2 — CID 127039108

IUPAC(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol
SMILESCC(C)c1ccc2c(c1)[C@H](O)CC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H30O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,16-18,21-22H,8-9,11H2,1-5H3/t16-,17?,18+,20-/m1/s1
InChIKeyLVLOAIXQFWCRNC-VUMITEIJSA-N
MW302.46 g/mol
LogP4.30
Rot. Bonds1

About (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol

(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol (PubChem CID 127039108) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol.

Molecular Properties

Compound Name(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol
PubChem CID127039108
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol
SMILESCC(C)c1ccc2c(c1)[C@H](O)CC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H30O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,16-18,21-22H,8-9,11H2,1-5H3/t16-,17?,18+,20-/m1/s1
InChIKeyLVLOAIXQFWCRNC-VUMITEIJSA-N
XLogP4.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol?
The IUPAC name of (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol (CID 127039108) is (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol.
What is the SMILES notation for (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol?
The canonical SMILES for (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol is CC(C)c1ccc2c(c1)[C@H](O)CC1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol?
The InChIKey is LVLOAIXQFWCRNC-VUMITEIJSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,16-18,21-22H,8-9,11H2,1-5H3/t16-,17?,18+,20-/m1/s1.
What are the key properties of (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol?
(2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol has a molecular weight of 302.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9R)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,9-diol is sourced from PubChem (CID 127039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).