(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

C30H40O5 — CID 70684689

IUPAC(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
SMILESCC1=C2C[C@@](C[C@H]2C[C@]3([C@@]1(CC3)O)C)(C)COC4[C@]56C[C@]5(C[C@@H]7CC(CC7=C6C=O)(C)C)C(=O)O4
InChIInChI=1S/C30H40O5/c1-17-20-13-26(4,9-19(20)10-27(5)6-7-30(17,27)33)16-34-24-29-15-28(29,23(32)35-24)11-18-8-25(2,3)12-21(18)22(29)14-31/h14,18-19,24,33H,6-13,15-16H2,1-5H3/t18-,19-,24?,26-,27-,28+,29+,30-/m0/s1
InChIKeyJVSGWCCMXPFMRE-IEGCPEISSA-N
MW480.60 g/mol
LogP3.10
Rot. Bonds4

About (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

(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 (PubChem CID 70684689) has the molecular formula C30H40O5 and a molecular weight of 480.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70684689
Molecular FormulaC30H40O5
Molecular Weight480.60 g/mol
Exact Mass480.29
IUPAC Name(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
SMILESCC1=C2C[C@@](C[C@H]2C[C@]3([C@@]1(CC3)O)C)(C)COC4[C@]56C[C@]5(C[C@@H]7CC(CC7=C6C=O)(C)C)C(=O)O4
InChIInChI=1S/C30H40O5/c1-17-20-13-26(4,9-19(20)10-27(5)6-7-30(17,27)33)16-34-24-29-15-28(29,23(32)35-24)11-18-8-25(2,3)12-21(18)22(29)14-31/h14,18-19,24,33H,6-13,15-16H2,1-5H3/t18-,19-,24?,26-,27-,28+,29+,30-/m0/s1
InChIKeyJVSGWCCMXPFMRE-IEGCPEISSA-N
XLogP3.10
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity1130

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@@](C[C@H]2C[C@]3([C@@]1(CC3)O)C)(C)COC4[C@]56C[C@]5(C[C@@H]7CC(CC7=C6C=O)(C)C)C(=O)O4.
What is the InChIKey of (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?
The InChIKey is JVSGWCCMXPFMRE-IEGCPEISSA-N. The full InChI is InChI=1S/C30H40O5/c1-17-20-13-26(4,9-19(20)10-27(5)6-7-30(17,27)33)16-34-24-29-15-28(29,23(32)35-24)11-18-8-25(2,3)12-21(18)22(29)14-31/h14,18-19,24,33H,6-13,15-16H2,1-5H3/t18-,19-,24?,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.60 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70684689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).