(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene

C19H30O — CID 24755568

IUPAC(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
SMILESCC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2
InChIInChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1
InChIKeyWORODHPCRUJQIA-UJZFSRJTSA-N
MW274.45 g/mol
LogP4.82
Rot. Bonds

About (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene

(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene (PubChem CID 24755568) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene.

Molecular Properties

Compound Name(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
PubChem CID24755568
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene
SMILESCC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2
InChIInChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1
InChIKeyWORODHPCRUJQIA-UJZFSRJTSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.82
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)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The IUPAC name of (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene (CID 24755568) is (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene.
What is the SMILES notation for (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The canonical SMILES for (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene is CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2.
What is the InChIKey of (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
The InChIKey is WORODHPCRUJQIA-UJZFSRJTSA-N. The full InChI is InChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1.
What are the key properties of (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene?
(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene has a molecular weight of 274.45 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.01,10.04,9]pentadec-4(9)-ene is sourced from PubChem (CID 24755568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).