(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene

C20H32 — CID 25202892

IUPAC(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene
SMILESCC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)C1CC2
InChIInChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18?,20-/m1/s1
InChIKeyKEQXEEMBFONZBL-ROPPNANJSA-N
MW272.48 g/mol
LogP6.29
Rot. Bonds1

About (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene

(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene (PubChem CID 25202892) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene
PubChem CID25202892
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene
SMILESCC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)C1CC2
InChIInChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18?,20-/m1/s1
InChIKeyKEQXEEMBFONZBL-ROPPNANJSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene?
The IUPAC name of (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene (CID 25202892) is (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene?
The canonical SMILES for (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene is CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)C1CC2.
What is the InChIKey of (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene?
The InChIKey is KEQXEEMBFONZBL-ROPPNANJSA-N. The full InChI is InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18?,20-/m1/s1.
What are the key properties of (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene?
(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene has a molecular weight of 272.48 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 25202892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).