(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol

C30H50O6 — CID 88845617

IUPAC(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol
SMILESCCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CC=C=CCCC(O)(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H50O6/c1-2-3-4-5-6-9-16-25-20-21-27(31)26(25)17-10-7-8-13-22-30(32,35-28-18-11-14-23-33-28)36-29-19-12-15-24-34-29/h8-10,16,25-29,31-32H,2-6,11-15,17-24H2,1H3/t7?,25-,26+,27-,28?,29?,30?/m0/s1
InChIKeyLHNFLKVWRLMQHK-XRMOQMGVSA-N
MW506.72 g/mol
LogP6.51
Rot. Bonds15

About (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol

(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol (PubChem CID 88845617) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol
PubChem CID88845617
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol
SMILESCCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CC=C=CCCC(O)(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H50O6/c1-2-3-4-5-6-9-16-25-20-21-27(31)26(25)17-10-7-8-13-22-30(32,35-28-18-11-14-23-33-28)36-29-19-12-15-24-34-29/h8-10,16,25-29,31-32H,2-6,11-15,17-24H2,1H3/t7?,25-,26+,27-,28?,29?,30?/m0/s1
InChIKeyLHNFLKVWRLMQHK-XRMOQMGVSA-N
XLogP6.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol?
The IUPAC name of (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol (CID 88845617) is (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol is CCCCCCC=C[C@H]1CC[C@H](O)[C@@H]1CC=C=CCCC(O)(OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol?
The InChIKey is LHNFLKVWRLMQHK-XRMOQMGVSA-N. The full InChI is InChI=1S/C30H50O6/c1-2-3-4-5-6-9-16-25-20-21-27(31)26(25)17-10-7-8-13-22-30(32,35-28-18-11-14-23-33-28)36-29-19-12-15-24-34-29/h8-10,16,25-29,31-32H,2-6,11-15,17-24H2,1H3/t7?,25-,26+,27-,28?,29?,30?/m0/s1.
What are the key properties of (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol?
(1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol has a molecular weight of 506.72 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-[7-hydroxy-7,7-bis(oxan-2-yloxy)hepta-2,3-dienyl]-3-oct-1-enylcyclopentan-1-ol is sourced from PubChem (CID 88845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).