(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

C34H64O4Si2 — CID 102588850

IUPAC(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESCC1=C[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O4Si2/c1-22(2)40(23(3)4,24(5)6)38-33-27(9)32(36)31-29(33)20-26(8)28(30(31)21-35)18-17-25(7)16-15-19-37-39(13,14)34(10,11)12/h17,20-24,27-33,36H,15-16,18-19H2,1-14H3/b25-17+/t27-,28-,29+,30-,31-,32-,33-/m0/s1
InChIKeyDOYJCHNFPZQEQY-HUCLHOKLSA-N
MW593.05 g/mol
LogP9.32
Rot. Bonds13

About (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (PubChem CID 102588850) has the molecular formula C34H64O4Si2 and a molecular weight of 593.05 g/mol. Its IUPAC name is (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
PubChem CID102588850
Molecular FormulaC34H64O4Si2
Molecular Weight593.05 g/mol
Exact Mass592.43
IUPAC Name(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESCC1=C[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O4Si2/c1-22(2)40(23(3)4,24(5)6)38-33-27(9)32(36)31-29(33)20-26(8)28(30(31)21-35)18-17-25(7)16-15-19-37-39(13,14)34(10,11)12/h17,20-24,27-33,36H,15-16,18-19H2,1-14H3/b25-17+/t27-,28-,29+,30-,31-,32-,33-/m0/s1
InChIKeyDOYJCHNFPZQEQY-HUCLHOKLSA-N
XLogP9.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The IUPAC name of (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (CID 102588850) is (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The canonical SMILES for (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is CC1=C[C@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The InChIKey is DOYJCHNFPZQEQY-HUCLHOKLSA-N. The full InChI is InChI=1S/C34H64O4Si2/c1-22(2)40(23(3)4,24(5)6)38-33-27(9)32(36)31-29(33)20-26(8)28(30(31)21-35)18-17-25(7)16-15-19-37-39(13,14)34(10,11)12/h17,20-24,27-33,36H,15-16,18-19H2,1-14H3/b25-17+/t27-,28-,29+,30-,31-,32-,33-/m0/s1.
What are the key properties of (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
(1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde has a molecular weight of 593.05 g/mol, XLogP of 9.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,3aS,4S,5R,7aR)-5-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enyl]-3-hydroxy-2,6-dimethyl-1-tri(propan-2-yl)silyloxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 102588850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).