(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol

C29H42O5 — CID 163050090

IUPAC(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
SMILESCOc1cc(C)c(OC)c(CC=C(C)CC2=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O2)c1
InChIInChI=1S/C29H42O5/c1-19(10-11-21-16-22(31-7)15-20(2)25(21)32-8)14-23-17-27(5)12-9-13-28(27,6)29(33-23)18-24(30)26(3,4)34-29/h10,15-17,24,30H,9,11-14,18H2,1-8H3/t24-,27+,28+,29+/m1/s1
InChIKeyLMSRXHXSWMRYEX-KHUDPXOFSA-N
MW470.65 g/mol
LogP6.26
Rot. Bonds6

About (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol

(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol (PubChem CID 163050090) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol.

Molecular Properties

Compound Name(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
PubChem CID163050090
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol
SMILESCOc1cc(C)c(OC)c(CC=C(C)CC2=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O2)c1
InChIInChI=1S/C29H42O5/c1-19(10-11-21-16-22(31-7)15-20(2)25(21)32-8)14-23-17-27(5)12-9-13-28(27,6)29(33-23)18-24(30)26(3,4)34-29/h10,15-17,24,30H,9,11-14,18H2,1-8H3/t24-,27+,28+,29+/m1/s1
InChIKeyLMSRXHXSWMRYEX-KHUDPXOFSA-N
XLogP6.26
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The IUPAC name of (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol (CID 163050090) is (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol.
What is the SMILES notation for (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The canonical SMILES for (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol is COc1cc(C)c(OC)c(CC=C(C)CC2=C[C@]3(C)CCC[C@]3(C)[C@@]3(C[C@@H](O)C(C)(C)O3)O2)c1.
What is the InChIKey of (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
The InChIKey is LMSRXHXSWMRYEX-KHUDPXOFSA-N. The full InChI is InChI=1S/C29H42O5/c1-19(10-11-21-16-22(31-7)15-20(2)25(21)32-8)14-23-17-27(5)12-9-13-28(27,6)29(33-23)18-24(30)26(3,4)34-29/h10,15-17,24,30H,9,11-14,18H2,1-8H3/t24-,27+,28+,29+/m1/s1.
What are the key properties of (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol?
(1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol has a molecular weight of 470.65 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4aS,7aS)-3-[4-(2,5-dimethoxy-3-methylphenyl)-2-methylbut-2-enyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-ol is sourced from PubChem (CID 163050090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).