(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane

C20H32 — CID 24798689

IUPAC(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
SMILESC=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C
InChIInChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyGNNRCBBKCVNPSC-VDWQKOAOSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds

About (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane

(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane (PubChem CID 24798689) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane.

Molecular Properties

Compound Name(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
PubChem CID24798689
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
SMILESC=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C
InChIInChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1
InChIKeyGNNRCBBKCVNPSC-VDWQKOAOSA-N
XLogP5.98
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 ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane?
The IUPAC name of (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane (CID 24798689) is (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane.
What is the SMILES notation for (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane?
The canonical SMILES for (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane is C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C.
What is the InChIKey of (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane?
The InChIKey is GNNRCBBKCVNPSC-VDWQKOAOSA-N. The full InChI is InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1.
What are the key properties of (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane?
(1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane has a molecular weight of 272.48 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10S,12S)-2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane is sourced from PubChem (CID 24798689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).