(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene

C18H28O — CID 24755570

IUPAC(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
SMILESCC1(C)C2C3=C(COCC3)CC(C)(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1
InChIKeyOPHJYEFTOHTQHT-LWSHRDBSSA-N
MW260.42 g/mol
LogP4.58
Rot. Bonds

About (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene

(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene (PubChem CID 24755570) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene.

Molecular Properties

Compound Name(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
PubChem CID24755570
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
SMILESCC1(C)C2C3=C(COCC3)CC(C)(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1
InChIKeyOPHJYEFTOHTQHT-LWSHRDBSSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The IUPAC name of (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene (CID 24755570) is (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene.
What is the SMILES notation for (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The canonical SMILES for (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene is CC1(C)C2C3=C(COCC3)CC(C)(C)[C@]23CC[C@H]1C3.
What is the InChIKey of (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The InChIKey is OPHJYEFTOHTQHT-LWSHRDBSSA-N. The full InChI is InChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1.
What are the key properties of (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene has a molecular weight of 260.42 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene is sourced from PubChem (CID 24755570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).