[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol

C20H30O2 — CID 25200852

IUPAC[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(C(O)O)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyVAXDGLVOSGCOMC-IPNZSQQUSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds2

About [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol

[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol (PubChem CID 25200852) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol.

Molecular Properties

Compound Name[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol
PubChem CID25200852
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol
SMILESCC(C)c1ccc2c(c1)CCC1[C@](C)(C(O)O)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1
InChIKeyVAXDGLVOSGCOMC-IPNZSQQUSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol?
The IUPAC name of [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol (CID 25200852) is [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol.
What is the SMILES notation for [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol?
The canonical SMILES for [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol is CC(C)c1ccc2c(c1)CCC1[C@](C)(C(O)O)CCC[C@]21C.
What is the InChIKey of [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol?
The InChIKey is VAXDGLVOSGCOMC-IPNZSQQUSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1.
What are the key properties of [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol?
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol has a molecular weight of 302.46 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanediol is sourced from PubChem (CID 25200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).