(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C27H38O5 — CID 70378083

IUPAC(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H38O5/c1-3-4-9-19(2)24(31-26-10-5-7-14-29-26)13-12-22-23-18-21(28)16-20(23)17-25(22)32-27-11-6-8-15-30-27/h19-20,22-27H,5-11,14-18H2,1-2H3/t19-,20-,22-,23-,24+,25+,26?,27?/m0/s1
InChIKeyGHVAXYKDPRVPEO-USALBJISSA-N
MW442.60 g/mol
LogP4.48
Rot. Bonds6

About (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70378083) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70378083
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H38O5/c1-3-4-9-19(2)24(31-26-10-5-7-14-29-26)13-12-22-23-18-21(28)16-20(23)17-25(22)32-27-11-6-8-15-30-27/h19-20,22-27H,5-11,14-18H2,1-2H3/t19-,20-,22-,23-,24+,25+,26?,27?/m0/s1
InChIKeyGHVAXYKDPRVPEO-USALBJISSA-N
XLogP4.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4S,5R,6aR)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)nona-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648344
(2E)-2-[(3aS,4S,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 67928158
2-[(3aS,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 56607929
(3aR,4R,5R,6aS)-4-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625204
2-[(3aS,4R,5R,6aS)-4-[(Z,3S,4S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 70357813
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334
2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 56611633
(2Z)-2-[(3aS,4S,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-fluoroethanol
CID 67916364
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22813160
(3aR,4R,5R,6aS)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70358019
2-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[3-(oxan-2-yloxy)-3-(1-pent-2-ynylcyclobutyl)prop-1-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
CID 57035959
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70378083) is (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CC[C@H](C)[C@@H](C#C[C@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is GHVAXYKDPRVPEO-USALBJISSA-N. The full InChI is InChI=1S/C27H38O5/c1-3-4-9-19(2)24(31-26-10-5-7-14-29-26)13-12-22-23-18-21(28)16-20(23)17-25(22)32-27-11-6-8-15-30-27/h19-20,22-27H,5-11,14-18H2,1-2H3/t19-,20-,22-,23-,24+,25+,26?,27?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 442.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-4-[(3S,4S)-4-methyl-3-(oxan-2-yloxy)octa-1,6-diynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70378083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).