(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione

C27H32O8 — CID 102255912

IUPAC(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
SMILESCOCOc1cc(OCOC)c2c(c1)O[C@]13C(=CC4C[C@H]1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O
InChIInChI=1S/C27H32O8/c1-15(2)7-8-26-24(29)16-9-18-23(28)22-19(33-14-31-6)11-17(32-13-30-5)12-20(22)34-27(18,26)21(10-16)25(3,4)35-26/h7,9,11-12,16,21H,8,10,13-14H2,1-6H3/t16?,21-,26?,27+/m0/s1
InChIKeyXIKQCDFWISOLJK-VQDJEFRQSA-N
MW484.55 g/mol
LogP4.01
Rot. Bonds8

About (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione

(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione (PubChem CID 102255912) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione.

Molecular Properties

Compound Name(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
PubChem CID102255912
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
SMILESCOCOc1cc(OCOC)c2c(c1)O[C@]13C(=CC4C[C@H]1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O
InChIInChI=1S/C27H32O8/c1-15(2)7-8-26-24(29)16-9-18-23(28)22-19(33-14-31-6)11-17(32-13-30-5)12-20(22)34-27(18,26)21(10-16)25(3,4)35-26/h7,9,11-12,16,21H,8,10,13-14H2,1-6H3/t16?,21-,26?,27+/m0/s1
InChIKeyXIKQCDFWISOLJK-VQDJEFRQSA-N
XLogP4.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?
The IUPAC name of (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione (CID 102255912) is (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione.
What is the SMILES notation for (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?
The canonical SMILES for (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione is COCOc1cc(OCOC)c2c(c1)O[C@]13C(=CC4C[C@H]1C(C)(C)OC3(CC=C(C)C)C4=O)C2=O.
What is the InChIKey of (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?
The InChIKey is XIKQCDFWISOLJK-VQDJEFRQSA-N. The full InChI is InChI=1S/C27H32O8/c1-15(2)7-8-26-24(29)16-9-18-23(28)22-19(33-14-31-6)11-17(32-13-30-5)12-20(22)34-27(18,26)21(10-16)25(3,4)35-26/h7,9,11-12,16,21H,8,10,13-14H2,1-6H3/t16?,21-,26?,27+/m0/s1.
What are the key properties of (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?
(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione has a molecular weight of 484.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione is sourced from PubChem (CID 102255912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).