(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one

C19H26O3 — CID 11077515

IUPAC(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
SMILESC[C@]12C=C[C@@H]3CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C19H26O3/c1-18-6-5-15-12-16(20)11-14(19(15,13-18)8-7-18)3-2-4-17-21-9-10-22-17/h5-6,11,15,17H,2-4,7-10,12-13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyRZYWAZIWJQAQOK-AYOQOUSVSA-N
MW302.41 g/mol
LogP3.79
Rot. Bonds4

About (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one

(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one (PubChem CID 11077515) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one.

Molecular Properties

Compound Name(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
PubChem CID11077515
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
SMILESC[C@]12C=C[C@@H]3CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C19H26O3/c1-18-6-5-15-12-16(20)11-14(19(15,13-18)8-7-18)3-2-4-17-21-9-10-22-17/h5-6,11,15,17H,2-4,7-10,12-13H2,1H3/t15-,18+,19-/m1/s1
InChIKeyRZYWAZIWJQAQOK-AYOQOUSVSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The IUPAC name of (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one (CID 11077515) is (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one.
What is the SMILES notation for (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The canonical SMILES for (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one is C[C@]12C=C[C@@H]3CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2.
What is the InChIKey of (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The InChIKey is RZYWAZIWJQAQOK-AYOQOUSVSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-6-5-15-12-16(20)11-14(19(15,13-18)8-7-18)3-2-4-17-21-9-10-22-17/h5-6,11,15,17H,2-4,7-10,12-13H2,1H3/t15-,18+,19-/m1/s1.
What are the key properties of (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
(1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one has a molecular weight of 302.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-9-methyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one is sourced from PubChem (CID 11077515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).