2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde

C20H34O3 — CID 163049043

IUPAC2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC=O)O2
InChIInChI=1S/C20H34O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h13-16,22H,6-12H2,1-5H3/t14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyHCEDAWHMHNNSFI-BRMIGGSTSA-N
MW322.49 g/mol
LogP4.12
Rot. Bonds2

About 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde

2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde (PubChem CID 163049043) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
PubChem CID163049043
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC=O)O2
InChIInChI=1S/C20H34O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h13-16,22H,6-12H2,1-5H3/t14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyHCEDAWHMHNNSFI-BRMIGGSTSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?
The IUPAC name of 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde (CID 163049043) is 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde.
What is the SMILES notation for 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?
The canonical SMILES for 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde is C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC=O)O2.
What is the InChIKey of 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?
The InChIKey is HCEDAWHMHNNSFI-BRMIGGSTSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-6-7-15-17(2,3)16(22)8-9-19(15,5)20(14)11-10-18(4,23-20)12-13-21/h13-16,22H,6-12H2,1-5H3/t14-,15-,16-,18+,19-,20+/m0/s1.
What are the key properties of 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde?
2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde has a molecular weight of 322.49 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3S,4aS,7S,8R,8aS)-3-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetaldehyde is sourced from PubChem (CID 163049043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).