(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde

C21H30O4 — CID 102289780

IUPAC(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
SMILESCCC(C)CCO[C@@H]1OC(=O)[C@]23C[C@@H]4CC(C)(C)CC4=C(C=O)[C@]12C3
InChIInChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3/t13?,14-,18+,20+,21+/m0/s1
InChIKeyCERWTWXWRVGAAK-LGTBZYIXSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds6

About (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde

(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde (PubChem CID 102289780) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
PubChem CID102289780
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
SMILESCCC(C)CCO[C@@H]1OC(=O)[C@]23C[C@@H]4CC(C)(C)CC4=C(C=O)[C@]12C3
InChIInChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3/t13?,14-,18+,20+,21+/m0/s1
InChIKeyCERWTWXWRVGAAK-LGTBZYIXSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde with MolForge

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Related Compounds

(3S,3aR,5aS,8aS,8bS)-5a,7,8,8a-Tetrahydro-3-hydroxy-7,7-dimethyl-1-oxo-3H,6H-3a,8b-methano-1H-indeno(4,5-c)furan-4-carboxaldehyde
CID 24839986
Hyphodontal
CID 72976
(+)-Marmasmic acid
CID 330358
(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
CID 57370266
10-Hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
CID 100034
Sterepolide
CID 139584521
(1S,7S,9S)-12-[[(3R,6S,8S,10S)-3-hydroxy-2,6,10-trimethyl-10-tricyclo[6.3.0.03,6]undec-1-enyl]methoxy]-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
CID 70684689
(1S,7S,9S)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
CID 70693127
5,5-Dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione
CID 13988225
Udalactarane A
CID 60201877
Udalactarane B
CID 60201878
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747582

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The IUPAC name of (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde (CID 102289780) is (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde.
What is the SMILES notation for (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The canonical SMILES for (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde is CCC(C)CCO[C@@H]1OC(=O)[C@]23C[C@@H]4CC(C)(C)CC4=C(C=O)[C@]12C3.
What is the InChIKey of (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The InChIKey is CERWTWXWRVGAAK-LGTBZYIXSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3/t13?,14-,18+,20+,21+/m0/s1.
What are the key properties of (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde has a molecular weight of 346.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde is sourced from PubChem (CID 102289780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).