(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene

C25H40 — CID 139591485

IUPAC(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4C[C@](C)(CC=C3[C@H]12)CC[C@@H]4C
InChIInChI=1S/C25H40/c1-17(2)20-8-12-24(5)13-14-25(6)16-19-15-23(4,10-7-18(19)3)11-9-21(25)22(20)24/h9,18-20,22H,1,7-8,10-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+/m0/s1
InChIKeyPKKHDWUOTCTVFH-GOIRZWFHSA-N
MW340.60 g/mol
LogP7.56
Rot. Bonds1

About (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene

(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene (PubChem CID 139591485) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene.

Molecular Properties

Compound Name(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene
PubChem CID139591485
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4C[C@](C)(CC=C3[C@H]12)CC[C@@H]4C
InChIInChI=1S/C25H40/c1-17(2)20-8-12-24(5)13-14-25(6)16-19-15-23(4,10-7-18(19)3)11-9-21(25)22(20)24/h9,18-20,22H,1,7-8,10-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+/m0/s1
InChIKeyPKKHDWUOTCTVFH-GOIRZWFHSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene?
The IUPAC name of (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene (CID 139591485) is (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene.
What is the SMILES notation for (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene?
The canonical SMILES for (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene is C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@@H]4C[C@](C)(CC=C3[C@H]12)CC[C@@H]4C.
What is the InChIKey of (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene?
The InChIKey is PKKHDWUOTCTVFH-GOIRZWFHSA-N. The full InChI is InChI=1S/C25H40/c1-17(2)20-8-12-24(5)13-14-25(6)16-19-15-23(4,10-7-18(19)3)11-9-21(25)22(20)24/h9,18-20,22H,1,7-8,10-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+/m0/s1.
What are the key properties of (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene?
(1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene has a molecular weight of 340.60 g/mol, XLogP of 7.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,9S,10R,14R,17S)-3,6,14,17-tetramethyl-9-prop-1-en-2-yltetracyclo[12.3.1.03,11.06,10]octadec-11-ene is sourced from PubChem (CID 139591485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).