(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C27H44O2 — CID 146532254

IUPAC(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC=C(/C=C(/C)C1=C(C)CC(CC(C)CC)O1)C(C)C[C@H]1C(C)O[C@H]2CCCCC12
InChIInChI=1S/C27H44O2/c1-8-17(2)13-23-15-21(6)27(29-23)20(5)14-18(3)19(4)16-25-22(7)28-26-12-10-9-11-24(25)26/h14,17,19,22-26H,3,8-13,15-16H2,1-2,4-7H3/b20-14-/t17?,19?,22?,23?,24?,25-,26-/m0/s1
InChIKeyJMENYMCPNRMVDP-MCJPXGTMSA-N
MW400.65 g/mol
LogP7.61
Rot. Bonds8

About (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 146532254) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID146532254
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESC=C(/C=C(/C)C1=C(C)CC(CC(C)CC)O1)C(C)C[C@H]1C(C)O[C@H]2CCCCC12
InChIInChI=1S/C27H44O2/c1-8-17(2)13-23-15-21(6)27(29-23)20(5)14-18(3)19(4)16-25-22(7)28-26-12-10-9-11-24(25)26/h14,17,19,22-26H,3,8-13,15-16H2,1-2,4-7H3/b20-14-/t17?,19?,22?,23?,24?,25-,26-/m0/s1
InChIKeyJMENYMCPNRMVDP-MCJPXGTMSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 146532254) is (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is C=C(/C=C(/C)C1=C(C)CC(CC(C)CC)O1)C(C)C[C@H]1C(C)O[C@H]2CCCCC12.
What is the InChIKey of (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is JMENYMCPNRMVDP-MCJPXGTMSA-N. The full InChI is InChI=1S/C27H44O2/c1-8-17(2)13-23-15-21(6)27(29-23)20(5)14-18(3)19(4)16-25-22(7)28-26-12-10-9-11-24(25)26/h14,17,19,22-26H,3,8-13,15-16H2,1-2,4-7H3/b20-14-/t17?,19?,22?,23?,24?,25-,26-/m0/s1.
What are the key properties of (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 400.65 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-2-methyl-3-[(Z)-2-methyl-3-methylidene-5-[4-methyl-2-(2-methylbutyl)-2,3-dihydrofuran-5-yl]hex-4-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 146532254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).