(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol

C27H48O5 — CID 54589626

IUPAC(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol
SMILESCC/C(=C\[C@@]1(CC)C=C(C)[C@H]2[C@H](C)[C@H](OCOC)[C@@H](CC)[C@@H]2[C@@]1(CC)COCOC)CO
InChIInChI=1S/C27H48O5/c1-9-21(15-28)14-26(11-3)13-19(5)23-20(6)25(32-18-30-8)22(10-2)24(23)27(26,12-4)16-31-17-29-7/h13-14,20,22-25,28H,9-12,15-18H2,1-8H3/b21-14+/t20-,22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyADPDJOOICLAQKI-YOUQDDQNSA-N
MW452.68 g/mol
LogP5.59
Rot. Bonds13

About (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol

(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol (PubChem CID 54589626) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol.

Molecular Properties

Compound Name(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol
PubChem CID54589626
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol
SMILESCC/C(=C\[C@@]1(CC)C=C(C)[C@H]2[C@H](C)[C@H](OCOC)[C@@H](CC)[C@@H]2[C@@]1(CC)COCOC)CO
InChIInChI=1S/C27H48O5/c1-9-21(15-28)14-26(11-3)13-19(5)23-20(6)25(32-18-30-8)22(10-2)24(23)27(26,12-4)16-31-17-29-7/h13-14,20,22-25,28H,9-12,15-18H2,1-8H3/b21-14+/t20-,22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyADPDJOOICLAQKI-YOUQDDQNSA-N
XLogP5.59
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol?
The IUPAC name of (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol (CID 54589626) is (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol.
What is the SMILES notation for (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol?
The canonical SMILES for (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol is CC/C(=C\[C@@]1(CC)C=C(C)[C@H]2[C@H](C)[C@H](OCOC)[C@@H](CC)[C@@H]2[C@@]1(CC)COCOC)CO.
What is the InChIKey of (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol?
The InChIKey is ADPDJOOICLAQKI-YOUQDDQNSA-N. The full InChI is InChI=1S/C27H48O5/c1-9-21(15-28)14-26(11-3)13-19(5)23-20(6)25(32-18-30-8)22(10-2)24(23)27(26,12-4)16-31-17-29-7/h13-14,20,22-25,28H,9-12,15-18H2,1-8H3/b21-14+/t20-,22-,23-,24-,25-,26+,27+/m0/s1.
What are the key properties of (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol?
(2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol has a molecular weight of 452.68 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[(1S,2S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-1,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-yl]methylidene]butan-1-ol is sourced from PubChem (CID 54589626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).