(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one

C25H36O3 — CID 155510894

IUPAC(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
SMILESCC1=CC(=O)[C@H]2/C(C)=C\C[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12
InChIInChI=1S/C25H36O3/c1-15(14-26)10-19-12-18(4)25(28-19)9-8-24(5)13-20-17(3)11-21(27)23(20)16(2)6-7-22(24)25/h6,10-11,18-20,22-23,26H,7-9,12-14H2,1-5H3/b15-10+,16-6-/t18-,19-,20+,22+,23-,24+,25-/m0/s1
InChIKeyPHQVUIFBPMYMSK-ANFFYHJZSA-N
MW384.56 g/mol
LogP5.01
Rot. Bonds2

About (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one

(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one (PubChem CID 155510894) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one.

Molecular Properties

Compound Name(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
PubChem CID155510894
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
SMILESCC1=CC(=O)[C@H]2/C(C)=C\C[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12
InChIInChI=1S/C25H36O3/c1-15(14-26)10-19-12-18(4)25(28-19)9-8-24(5)13-20-17(3)11-21(27)23(20)16(2)6-7-22(24)25/h6,10-11,18-20,22-23,26H,7-9,12-14H2,1-5H3/b15-10+,16-6-/t18-,19-,20+,22+,23-,24+,25-/m0/s1
InChIKeyPHQVUIFBPMYMSK-ANFFYHJZSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one with MolForge

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Related Compounds

Ophiobolin A
CID 5281387
Maydispenoid B
CID 162663672
Ophiobolin J
CID 14035919
3-anhydro-6-hydroxy-ophiobolin A
CID 71655010
Anhydroepiophiobolin A
CID 12306828
6-epi-Ophiobolin A
CID 12303079
Anhydroophiobolin A
CID 12306827
Ophiobolin I
CID 14035917
8-epi-ophiobolin J
CID 101419604
Cochliobolin A
CID 5352017
6-epiophiobolin I
CID 14035916
Bipolaricin A
CID 145721268

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The IUPAC name of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one (CID 155510894) is (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one.
What is the SMILES notation for (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The canonical SMILES for (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one is CC1=CC(=O)[C@H]2/C(C)=C\C[C@@H]3[C@](C)(CC[C@@]34O[C@@H](/C=C(\C)CO)C[C@@H]4C)C[C@H]12.
What is the InChIKey of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
The InChIKey is PHQVUIFBPMYMSK-ANFFYHJZSA-N. The full InChI is InChI=1S/C25H36O3/c1-15(14-26)10-19-12-18(4)25(28-19)9-8-24(5)13-20-17(3)11-21(27)23(20)16(2)6-7-22(24)25/h6,10-11,18-20,22-23,26H,7-9,12-14H2,1-5H3/b15-10+,16-6-/t18-,19-,20+,22+,23-,24+,25-/m0/s1.
What are the key properties of (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one?
(1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one has a molecular weight of 384.56 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3S,3'S,5R,7'R,8'Z,11'R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4',8'-tetramethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one is sourced from PubChem (CID 155510894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).