[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate

C27H42O6 — CID 10994212

IUPAC[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3/t14-,18-,19-,20-,22-,23-,24-,27-/m0/s1
InChIKeyJHDROULESJIQAM-QVPXOSEDSA-N
MW462.63 g/mol
LogP4.34
Rot. Bonds4

About [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate

[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate (PubChem CID 10994212) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate
PubChem CID10994212
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate
SMILESC=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3/t14-,18-,19-,20-,22-,23-,24-,27-/m0/s1
InChIKeyJHDROULESJIQAM-QVPXOSEDSA-N
XLogP4.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate (CID 10994212) is [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate is C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate?
The InChIKey is JHDROULESJIQAM-QVPXOSEDSA-N. The full InChI is InChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3/t14-,18-,19-,20-,22-,23-,24-,27-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate?
[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate has a molecular weight of 462.63 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10994212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).