(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene

C20H32 — CID 132526301

IUPAC(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene
SMILESC=C1C[C@@]2(C)CCC[C@@]3(C)CC[C@@H]4[C@H]([C@@H]32)[C@H]1CC[C@H]4C
InChIInChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeySRSMHCPRTXUJJM-KAHIACEGSA-N
MW272.48 g/mol
LogP5.83
Rot. Bonds

About (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene

(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene (PubChem CID 132526301) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene.

Molecular Properties

Compound Name(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene
PubChem CID132526301
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene
SMILESC=C1C[C@@]2(C)CCC[C@@]3(C)CC[C@@H]4[C@H]([C@@H]32)[C@H]1CC[C@H]4C
InChIInChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15+,16+,17-,18+,19+,20-/m1/s1
InChIKeySRSMHCPRTXUJJM-KAHIACEGSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene?
The IUPAC name of (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene (CID 132526301) is (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene.
What is the SMILES notation for (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene?
The canonical SMILES for (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene is C=C1C[C@@]2(C)CCC[C@@]3(C)CC[C@@H]4[C@H]([C@@H]32)[C@H]1CC[C@H]4C.
What is the InChIKey of (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene?
The InChIKey is SRSMHCPRTXUJJM-KAHIACEGSA-N. The full InChI is InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15+,16+,17-,18+,19+,20-/m1/s1.
What are the key properties of (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene?
(3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene has a molecular weight of 272.48 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,8aR,10aR,10bS,10cS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene is sourced from PubChem (CID 132526301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).