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

C27H40O7 — CID 11123623

IUPAC[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3/t18-,19-,20-,23-,24-,25-,27-/m0/s1
InChIKeyCIQZPTJELMJHRG-ZNQIWVDCSA-N
MW476.61 g/mol
LogP4.27
Rot. Bonds4

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

[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate (PubChem CID 11123623) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate
PubChem CID11123623
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3/t18-,19-,20-,23-,24-,25-,27-/m0/s1
InChIKeyCIQZPTJELMJHRG-ZNQIWVDCSA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate?
The IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate (CID 11123623) is [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate?
The canonical SMILES for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)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)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate?
The InChIKey is CIQZPTJELMJHRG-ZNQIWVDCSA-N. The full InChI is InChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3/t18-,19-,20-,23-,24-,25-,27-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate?
[(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate has a molecular weight of 476.61 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,10S,14S)-2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] propanoate is sourced from PubChem (CID 11123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).