(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

C30H46O5 — CID 118972077

IUPAC(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESC=CC(C)(C)C(CCOC(=C)C)[C@](C)(C=C)C(C)[C@H](C)[C@@]12O[C@@H]1C(=O)OC(C1=CCOC1)C2(C)C
InChIInChI=1S/C30H46O5/c1-12-27(7,8)23(15-17-33-19(3)4)29(11,13-2)20(5)21(6)30-25(35-30)26(31)34-24(28(30,9)10)22-14-16-32-18-22/h12-14,20-21,23-25H,1-3,15-18H2,4-11H3/t20?,21-,23?,24?,25+,29+,30+/m0/s1
InChIKeyNGZNIKAGEFBRTF-PZTSTPAQSA-N
MW486.69 g/mol
LogP6.27
Rot. Bonds12

About (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 118972077) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID118972077
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESC=CC(C)(C)C(CCOC(=C)C)[C@](C)(C=C)C(C)[C@H](C)[C@@]12O[C@@H]1C(=O)OC(C1=CCOC1)C2(C)C
InChIInChI=1S/C30H46O5/c1-12-27(7,8)23(15-17-33-19(3)4)29(11,13-2)20(5)21(6)30-25(35-30)26(31)34-24(28(30,9)10)22-14-16-32-18-22/h12-14,20-21,23-25H,1-3,15-18H2,4-11H3/t20?,21-,23?,24?,25+,29+,30+/m0/s1
InChIKeyNGZNIKAGEFBRTF-PZTSTPAQSA-N
XLogP6.27
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 118972077) is (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is C=CC(C)(C)C(CCOC(=C)C)[C@](C)(C=C)C(C)[C@H](C)[C@@]12O[C@@H]1C(=O)OC(C1=CCOC1)C2(C)C.
What is the InChIKey of (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is NGZNIKAGEFBRTF-PZTSTPAQSA-N. The full InChI is InChI=1S/C30H46O5/c1-12-27(7,8)23(15-17-33-19(3)4)29(11,13-2)20(5)21(6)30-25(35-30)26(31)34-24(28(30,9)10)22-14-16-32-18-22/h12-14,20-21,23-25H,1-3,15-18H2,4-11H3/t20?,21-,23?,24?,25+,29+,30+/m0/s1.
What are the key properties of (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 486.69 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-(2,5-dihydrofuran-3-yl)-6-[(2S,4R)-4-ethenyl-3,4,6,6-tetramethyl-5-(2-prop-1-en-2-yloxyethyl)oct-7-en-2-yl]-5,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 118972077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).