6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium

C32H57O5P2S+ — CID 159040395

IUPAC6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium
SMILESC=CCC12CCCC1(OC)OCC2.C=CCC12CCCC1(O[C@@H]1CC3CC[C@]1(C)C3(C)C)OCC2.CO.[3H][P+](P)=S
InChIInChI=1S/C20H32O2.C11H18O2.CH4O.H2P2S/c1-5-8-19-9-6-10-20(19,21-13-12-19)22-16-14-15-7-11-18(16,4)17(15,2)3;1-3-5-10-6-4-7-11(10,12-2)13-9-8-10;1-2;1-2-3/h5,15-16H,1,6-14H2,2-4H3;3H,1,4-9H2,2H3;2H,1H3;1H2/p+1/t15?,16-,18+,19?,20?;;;/m1.../s1/i/hT
InChIKeyDATZZYNFSRHFLV-HDYANLJRSA-O
MW617.83 g/mol
LogP8.10
Rot. Bonds7

About 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium

6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium (PubChem CID 159040395) has the molecular formula C32H57O5P2S+ and a molecular weight of 617.83 g/mol. Its IUPAC name is 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium.

Molecular Properties

Compound Name6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium
PubChem CID159040395
Molecular FormulaC32H57O5P2S+
Molecular Weight617.83 g/mol
Exact Mass617.35
IUPAC Name6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium
SMILESC=CCC12CCCC1(OC)OCC2.C=CCC12CCCC1(O[C@@H]1CC3CC[C@]1(C)C3(C)C)OCC2.CO.[3H][P+](P)=S
InChIInChI=1S/C20H32O2.C11H18O2.CH4O.H2P2S/c1-5-8-19-9-6-10-20(19,21-13-12-19)22-16-14-15-7-11-18(16,4)17(15,2)3;1-3-5-10-6-4-7-11(10,12-2)13-9-8-10;1-2;1-2-3/h5,15-16H,1,6-14H2,2-4H3;3H,1,4-9H2,2H3;2H,1H3;1H2/p+1/t15?,16-,18+,19?,20?;;;/m1.../s1/i/hT
InChIKeyDATZZYNFSRHFLV-HDYANLJRSA-O
XLogP8.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium?
The IUPAC name of 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium (CID 159040395) is 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium.
What is the SMILES notation for 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium?
The canonical SMILES for 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium is C=CCC12CCCC1(OC)OCC2.C=CCC12CCCC1(O[C@@H]1CC3CC[C@]1(C)C3(C)C)OCC2.CO.[3H][P+](P)=S.
What is the InChIKey of 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium?
The InChIKey is DATZZYNFSRHFLV-HDYANLJRSA-O. The full InChI is InChI=1S/C20H32O2.C11H18O2.CH4O.H2P2S/c1-5-8-19-9-6-10-20(19,21-13-12-19)22-16-14-15-7-11-18(16,4)17(15,2)3;1-3-5-10-6-4-7-11(10,12-2)13-9-8-10;1-2;1-2-3/h5,15-16H,1,6-14H2,2-4H3;3H,1,4-9H2,2H3;2H,1H3;1H2/p+1/t15?,16-,18+,19?,20?;;;/m1.../s1/i/hT.
What are the key properties of 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium?
6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium has a molecular weight of 617.83 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methoxy-3a-prop-2-enyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-prop-2-enyl-6a-[[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;methanol;phosphanyl-sulfanylidene-tritiophosphanium is sourced from PubChem (CID 159040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).