(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C19H30O7 — CID 15762024

IUPAC(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCOCCOCO[C@@]1(C)C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H]3[C@](C)(O)CC[C@H]21
InChIInChI=1S/C19H30O7/c1-11-14(20)9-13-15(11)16-12(5-6-18(13,2)22)19(3,17(21)26-16)25-10-24-8-7-23-4/h12-14,16,20,22H,5-10H2,1-4H3/t12-,13-,14+,16+,18-,19-/m1/s1
InChIKeyGFJKSIUISKFOTD-DECAAPKMSA-N
MW370.44 g/mol
LogP1.17
Rot. Bonds6

About (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 15762024) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID15762024
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCOCCOCO[C@@]1(C)C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H]3[C@](C)(O)CC[C@H]21
InChIInChI=1S/C19H30O7/c1-11-14(20)9-13-15(11)16-12(5-6-18(13,2)22)19(3,17(21)26-16)25-10-24-8-7-23-4/h12-14,16,20,22H,5-10H2,1-4H3/t12-,13-,14+,16+,18-,19-/m1/s1
InChIKeyGFJKSIUISKFOTD-DECAAPKMSA-N
XLogP1.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 15762024) is (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is COCCOCO[C@@]1(C)C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H]3[C@](C)(O)CC[C@H]21.
What is the InChIKey of (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is GFJKSIUISKFOTD-DECAAPKMSA-N. The full InChI is InChI=1S/C19H30O7/c1-11-14(20)9-13-15(11)16-12(5-6-18(13,2)22)19(3,17(21)26-16)25-10-24-8-7-23-4/h12-14,16,20,22H,5-10H2,1-4H3/t12-,13-,14+,16+,18-,19-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 370.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR,8S,9bS)-6,8-dihydroxy-3-(2-methoxyethoxymethoxy)-3,6,9-trimethyl-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 15762024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).